[(2,5-difluorophenyl)methyl]({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl})(2-methoxyethyl)amine

• ChemBase编号: 627843
• 分子式: C25H32F2N2O
• 平均质量: 414.5311864
• 单一同位素质量: 414.24827009
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2c(ccc(c2)F)F)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1cc(F)ccc1F)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H32F2N2O/c1-30-12-11-28(18-22-13-23(26)8-9-25(22)27)16-19-5-4-10-29(17-19)24-14-20-6-2-3-7-21(20)15-24/h2-3,6-9,13,19,24H,4-5,10-12,14-18H2,1H3
• InChIKey: XURXTJKSMHSSFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,5-difluorophenyl)methyl]({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl})(2-methoxyethyl)amine
• IUPAC传统名: [(2,5-difluorophenyl)methyl]({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl})(2-methoxyethyl)amine
• 别名: (2,5-difluorobenzyl){[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}(2-methoxyethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.35615218
• LogD (pH = 7.4): 2.166665
• Log P: 4.7948246
• 摩尔折射率: 118.5947 cm^3
• 极化性: 45.29085 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.77
• LOG S: -3.56
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7